3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]ethyl]-7H-purin-6-imine

C27H30FN5O3 — CID 135559101

IUPAC3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]ethyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)OCc3ccc(F)cc3)[nH]c12
InChIInChI=1S/C27H30FN5O3/c1-17(35-15-18-7-10-20(28)11-8-18)26-31-24-25(29)30-16-33(27(24)32-26)14-19-9-12-22(34-2)23(13-19)36-21-5-3-4-6-21/h7-13,16-17,21,29H,3-6,14-15H2,1-2H3,(H,31,32)/b29-25-
InChIKeyZZLHXVXDQNQIOG-GNVQSUKOSA-N
MW491.57 g/mol
LogP5.03
Rot. Bonds9

About 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]ethyl]-7H-purin-6-imine

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]ethyl]-7H-purin-6-imine (PubChem CID 135559101) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]ethyl]-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]ethyl]-7H-purin-6-imine
PubChem CID135559101
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]ethyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)OCc3ccc(F)cc3)[nH]c12
InChIInChI=1S/C27H30FN5O3/c1-17(35-15-18-7-10-20(28)11-8-18)26-31-24-25(29)30-16-33(27(24)32-26)14-19-9-12-22(34-2)23(13-19)36-21-5-3-4-6-21/h7-13,16-17,21,29H,3-6,14-15H2,1-2H3,(H,31,32)/b29-25-
InChIKeyZZLHXVXDQNQIOG-GNVQSUKOSA-N
XLogP5.03
TPSA98.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]ethyl]-7H-purin-6-imine?
The IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]ethyl]-7H-purin-6-imine (CID 135559101) is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]ethyl]-7H-purin-6-imine.
What is the SMILES notation for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]ethyl]-7H-purin-6-imine?
The canonical SMILES for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]ethyl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)OCc3ccc(F)cc3)[nH]c12.
What is the InChIKey of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]ethyl]-7H-purin-6-imine?
The InChIKey is ZZLHXVXDQNQIOG-GNVQSUKOSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-17(35-15-18-7-10-20(28)11-8-18)26-31-24-25(29)30-16-33(27(24)32-26)14-19-9-12-22(34-2)23(13-19)36-21-5-3-4-6-21/h7-13,16-17,21,29H,3-6,14-15H2,1-2H3,(H,31,32)/b29-25-.
What are the key properties of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]ethyl]-7H-purin-6-imine?
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]ethyl]-7H-purin-6-imine has a molecular weight of 491.57 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]ethyl]-7H-purin-6-imine is sourced from PubChem (CID 135559101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).